[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone

C22H23N5O2 — CID 171389257

IUPAC[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1ccccc1[C@@H]1[C@H]2CN(C(=O)c3cn[nH]c3)C[C@H]2CN1C(=O)c1ccc[nH]1
InChIInChI=1S/C22H23N5O2/c1-14-5-2-3-6-17(14)20-18-13-26(21(28)15-9-24-25-10-15)11-16(18)12-27(20)22(29)19-7-4-8-23-19/h2-10,16,18,20,23H,11-13H2,1H3,(H,24,25)/t16-,18-,20+/m0/s1
InChIKeyOWPZPQHADUWQGQ-XKGZKEIXSA-N
MW389.46 g/mol
LogP2.63
Rot. Bonds3

About [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone

[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 171389257) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID171389257
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1ccccc1[C@@H]1[C@H]2CN(C(=O)c3cn[nH]c3)C[C@H]2CN1C(=O)c1ccc[nH]1
InChIInChI=1S/C22H23N5O2/c1-14-5-2-3-6-17(14)20-18-13-26(21(28)15-9-24-25-10-15)11-16(18)12-27(20)22(29)19-7-4-8-23-19/h2-10,16,18,20,23H,11-13H2,1H3,(H,24,25)/t16-,18-,20+/m0/s1
InChIKeyOWPZPQHADUWQGQ-XKGZKEIXSA-N
XLogP2.63
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone with MolForge

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Related Compounds

[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 171709268
1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid
CID 171708053
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetamide
CID 171909377
[(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone
CID 171385971
[(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
CID 171386669
1-[(3aR,4S,6aS)-2-(4-chlorobenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170508490
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166615308
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1,3-oxazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170511769
[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone
CID 171910594
[2-(2-methylphenyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 54876822
[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-methylpyrazolo[4,5-b]pyridin-6-yl)methanone;hydrochloride
CID 171711985
1-[(3aR,4S,6aS)-2-(2-amino-6-methylpyrimidine-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170513177

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone (CID 171389257) is [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone is Cc1ccccc1[C@@H]1[C@H]2CN(C(=O)c3cn[nH]c3)C[C@H]2CN1C(=O)c1ccc[nH]1.
What is the InChIKey of [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is OWPZPQHADUWQGQ-XKGZKEIXSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-14-5-2-3-6-17(14)20-18-13-26(21(28)15-9-24-25-10-15)11-16(18)12-27(20)22(29)19-7-4-8-23-19/h2-10,16,18,20,23H,11-13H2,1H3,(H,24,25)/t16-,18-,20+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone?
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 389.46 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 171389257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).